egvop.h

#pragma once
#include "ff/precision.h"
#include "tool/rcman.h"
 
namespace tinker {
 
void zeroEGV(int vers = rc_flag);
 
void scaleGradient(double scale, grad_prec* g0x, grad_prec* g0y, grad_prec* g0z);
 
void sumGradient(grad_prec* g0x, grad_prec* g0y, grad_prec* g0z, //
   const grad_prec* g1x, const grad_prec* g1y, const grad_prec* g1z);
 
void sumGradient(double scale, grad_prec* g0x, grad_prec* g0y, grad_prec* g0z, //
   const grad_prec* g1x, const grad_prec* g1y, const grad_prec* g1z);
 
void copyGradientSync(int vers, double* grdx, double* grdy, double* grdz, //
   const grad_prec* gx_src, const grad_prec* gy_src, const grad_prec* gz_src, int queue);
 
void copyGradient(int vers, double* grdx, double* grdy, double* grdz, //
   const grad_prec* gx_src, const grad_prec* gy_src, const grad_prec* gz_src);
 
void copyGradient(int vers, double* grdx, double* grdy, double* grdz);
 
void copyEnergy(int vers, energy_prec* eng);
 
}